Detailed information for compound 416249

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1161.35 | Formula: C60H80N12O12
  • H donors: 10 H acceptors: 12 LogP: 2.46 Rotable bonds: 34
    Rule of 5 violations (Lipinski): 4
  • SMILES: C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC[C@H]2N1C(=O)[C@H](C2)NC(=O)[C@H]([C@@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)N)Cc1ccccc1
  • InChi: 1S/C60H80N12O12/c1-34(2)49(68-53(77)41(61)29-37-17-8-5-9-18-37)60(84)71-28-16-26-46(71)57(81)69-50(36(4)73)58(82)67-44-32-40-23-14-24-47(72(40)59(44)83)55(79)63-33-48(74)70-27-15-25-45(70)56(80)66-43(31-39-21-12-7-13-22-39)54(78)64-35(3)52(76)65-42(51(62)75)30-38-19-10-6-11-20-38/h5-13,17-22,34-36,40-47,49-50,73H,14-16,23-33,61H2,1-4H3,(H2,62,75)(H,63,79)(H,64,78)(H,65,76)(H,66,80)(H,67,82)(H,68,77)(H,69,81)/t35-,36-,40+,41-,42-,43-,44-,45-,46-,47-,49-,50-/m0/s1
  • InChiKey: OGSZDNNYWDDHJV-VYOWGGCTSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi regulator of G-protein signaling egl-10 0.001 0.0044 0.0044
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.001 0.0044 0.0047
Loa Loa (eye worm) hypothetical protein 0.0105 0.5222 0.5222
Toxoplasma gondii propionate-CoA ligase 0.0015 0.0323 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.133 0.1421
Loa Loa (eye worm) oxidoreductase 0.0015 0.0323 0.0323
Loa Loa (eye worm) TAR-binding protein 0.0066 0.3088 0.3088
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.6453 0.6453
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0035 0.1441 0.6071
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0037 0.1551 0.6617
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2099 0.2243
Entamoeba histolytica acyl-CoA synthetase, putative 0.005 0.2236 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3088 0.3301
Echinococcus multilocularis tar DNA binding protein 0.0066 0.3088 0.3301
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0015 0.0323 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.005 0.2236 1
Mycobacterium ulcerans acyl-CoA synthetase 0.005 0.2236 1
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.001 0.0044 0.0044
Echinococcus multilocularis segment polarity protein dishevelled 0.001 0.0044 0.0047
Onchocerca volvulus 0.0015 0.0323 0.0281
Loa Loa (eye worm) hypothetical protein 0.0072 0.342 0.342
Echinococcus granulosus segment polarity protein dishevelled 0.001 0.0044 0.0047
Loa Loa (eye worm) hypothetical protein 0.001 0.0044 0.0044
Plasmodium falciparum acyl-CoA synthetase 0.0037 0.1551 1
Leishmania major 4-coumarate:coa ligase-like protein 0.005 0.2236 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.133 0.1421
Schistosoma mansoni hypothetical protein 0.0033 0.133 0.1421
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3088 0.3301
Brugia malayi MH2 domain containing protein 0.0128 0.6453 0.6453
Brugia malayi RNA binding protein 0.0066 0.3088 0.3088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2099 0.2243
Schistosoma mansoni regulator of G protein signaling 0.001 0.0044 0.0047
Echinococcus multilocularis GPCR, family 2 0.0033 0.133 0.1421
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.005 0.2236 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2099 0.2243
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0193 1 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.005 0.2236 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0015 0.0323 0.0323
Echinococcus granulosus GPCR family 2 0.0033 0.133 0.1421
Loa Loa (eye worm) hypothetical protein 0.005 0.2236 0.2236
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0015 0.0323 0.0546
Echinococcus granulosus segment polarity protein dishevelled 0.001 0.0044 0.0047
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2099 0.2243
Mycobacterium ulcerans acyl-CoA synthetase 0.005 0.2236 1
Brugia malayi Latrophilin receptor protein 2 0.0033 0.133 0.133
Trichomonas vaginalis antibiotic synthetase, putative 0.0015 0.0323 0.5
Brugia malayi DIX domain containing protein 0.001 0.0044 0.0044
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0015 0.0323 0.0323
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0035 0.1441 0.6071
Echinococcus multilocularis regulator of G protein signaling 7 0.001 0.0044 0.0047
Echinococcus granulosus regulator of G protein signaling 7 0.001 0.0044 0.0047
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0015 0.0323 0.5
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0015 0.0323 0.0546
Schistosoma mansoni hypothetical protein 0.0033 0.133 0.1421
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2099 0.2243
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0015 0.0323 0.0323
Onchocerca volvulus 0.005 0.2236 0.2202
Brugia malayi AMP-binding enzyme family protein 0.005 0.2236 0.2236
Trichomonas vaginalis antibiotic synthetase, putative 0.0015 0.0323 0.5
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.001 0.0044 0.0047
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.001 0.0044 0.0044
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.6453 0.6453
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0015 0.0323 0.0546
Loa Loa (eye worm) DIX domain-containing protein 0.001 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0037 0.1551 0.1551
Brugia malayi AMP-binding enzyme family protein 0.005 0.2236 0.2236
Onchocerca volvulus 0.0015 0.0323 0.0281
Leishmania major 4-coumarate:coa ligase-like protein 0.005 0.2236 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.1551 0.1551
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.133 0.133
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0035 0.1441 0.6071
Loa Loa (eye worm) hypothetical protein 0.0015 0.0323 0.0323
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.133 0.1421
Schistosoma mansoni hypothetical protein 0.0181 0.9357 1
Leishmania major 4-coumarate:coa ligase-like protein 0.005 0.2236 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0105 0.5222 0.5222
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.342 0.342
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.005 0.2236 1
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0015 0.0323 0.0546
Echinococcus granulosus geminin 0.0181 0.9357 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.1551 0.1551
Schistosoma mansoni dishevelled 0.001 0.0044 0.0047
Loa Loa (eye worm) hypothetical protein 0.0037 0.1551 0.1551
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2099 0.2243
Onchocerca volvulus 0.0015 0.0323 0.0281
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0015 0.0323 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.133 0.133
Brugia malayi AMP-binding enzyme family protein 0.0015 0.0323 0.0323
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0015 0.0323 0.0546
Brugia malayi AMP-binding enzyme family protein 0.005 0.2236 0.2236
Brugia malayi Calcitonin receptor-like protein seb-1 0.0105 0.5222 0.5222
Mycobacterium ulcerans fatty-acid-CoA ligase 0.005 0.2236 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3088 0.3301
Entamoeba histolytica acyl-coA synthetase, putative 0.005 0.2236 1
Schistosoma mansoni hypothetical protein 0.0181 0.9357 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0015 0.0323 0.0546
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0015 0.0323 0.0546
Echinococcus granulosus Pleckstrin G protein interacting region 0.001 0.0044 0.0047
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0015 0.0323 0.0546
Loa Loa (eye worm) RNA binding protein 0.0066 0.3088 0.3088
Loa Loa (eye worm) hypothetical protein 0.0033 0.133 0.133
Schistosoma mansoni hypothetical protein 0.0033 0.133 0.1421
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.2099 0.2099
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0015 0.0323 0.0546
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.2099 0.2099
Onchocerca volvulus 0.0015 0.0323 0.0281
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0015 0.0323 0.5
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0015 0.0323 0.0345
Mycobacterium ulcerans acyl-CoA synthetase 0.005 0.2236 1
Schistosoma mansoni z-protein (S1r protein) 0.001 0.0044 0.0047
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0105 0.5222 0.5222
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.3088 0.3088
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0035 0.1441 0.6071
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0015 0.0323 0.0323
Echinococcus granulosus tar DNA binding protein 0.0066 0.3088 0.3301
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3088 0.3301
Loa Loa (eye worm) hypothetical protein 0.001 0.0044 0.0044
Mycobacterium ulcerans hypothetical protein 0.005 0.2236 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.005 0.2236 1
Echinococcus granulosus regulator of G protein signaling 7 0.001 0.0044 0.0047
Plasmodium vivax acyl-CoA synthetase, putative 0.0037 0.1551 1
Echinococcus multilocularis geminin 0.0181 0.9357 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.133 0.1421
Schistosoma mansoni hypothetical protein 0.0072 0.342 0.3655
Brugia malayi hypothetical protein 0.001 0.0044 0.0044
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0015 0.0323 0.5
Schistosoma mansoni dep domain containing protein 0.001 0.0044 0.0047
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0015 0.0323 0.0546
Brugia malayi hypothetical protein 0.001 0.0044 0.0044
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0015 0.0323 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.005 0.2236 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.005 0.2236 1
Brugia malayi TAR-binding protein 0.0066 0.3088 0.3088
Loa Loa (eye worm) hypothetical protein 0.0015 0.0323 0.0323
Loa Loa (eye worm) hypothetical protein 0.0193 1 1
Brugia malayi AMP-binding enzyme family protein 0.0015 0.0323 0.0323
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.3088 0.3088
Loa Loa (eye worm) hypothetical protein 0.005 0.2236 0.2236
Schistosoma mansoni dishevelled 0.001 0.0044 0.0047
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0015 0.0323 0.0345
Loa Loa (eye worm) hypothetical protein 0.005 0.2236 0.2236
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0015 0.0323 1
Schistosoma mansoni acetyl-CoA synthetase 0.0015 0.0323 0.0345
Loa Loa (eye worm) hypothetical protein 0.001 0.0044 0.0044
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0015 0.0323 0.5
Brugia malayi AMP-binding enzyme family protein 0.0015 0.0323 0.0323
Loa Loa (eye worm) hypothetical protein 0.0037 0.1551 0.1551
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2099 0.2243
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0037 0.1551 0.5
Echinococcus multilocularis segment polarity protein dishevelled 0.001 0.0044 0.0047
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.001 0.0044 0.0044
Echinococcus multilocularis regulator of G protein signaling 7 0.001 0.0044 0.0047
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3088 0.3301
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0015 0.0323 0.0546
Schistosoma mansoni hypothetical protein 0.0033 0.133 0.1421
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0037 0.1551 0.6421
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.005 0.2236 1
Brugia malayi AMP-binding enzyme family protein 0.0015 0.0323 0.0323

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Partial agonist activity at human CGRP1 expressed in HEK293 cells assessed by measuring cAMP production upto 1 uM ChEMBL. 17319653
Activity (functional) Antagonist activity against human CGRP1 expressed in HEK293 cells assessed as inhibition of human alphaCGRP-promoted cAMP production upto 100 uM ChEMBL. 17319653
Activity (functional) 0 Antagonist activity against human CGRP1 expressed in HEK293 cells assessed as inhibition of human alphaCGRP-promoted cAMP production upto 100 uM ChEMBL. 17319653
Activity (functional) 0 Partial agonist activity at human CGRP1 expressed in HEK293 cells assessed by measuring cAMP production upto 1 uM ChEMBL. 17319653

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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